CID 460612

Melphalan

Structural Information

Molecular Formula
C13H18Cl2N2O2
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl
InChI
InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
InChIKey
SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

8492
References

45565
Patents

304.07452 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08180 168.3
[M+Na]+ 327.06374 173.8
[M-H]- 303.06724 170.3
[M+NH4]+ 322.10834 183.6
[M+K]+ 343.03768 169.0
[M+H-H2O]+ 287.07178 163.2
[M+HCOO]- 349.07272 181.2
[M+CH3COO]- 363.08837 207.6
[M+Na-2H]- 325.04919 168.3
[M]+ 304.07397 171.2
[M]- 304.07507 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.